1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid

C12H11N3O2 — CID 84761183

IUPAC1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid
SMILESC=CCn1nc(-c2ccccn2)cc1C(=O)O
InChIInChI=1S/C12H11N3O2/c1-2-7-15-11(12(16)17)8-10(14-15)9-5-3-4-6-13-9/h2-6,8H,1,7H2,(H,16,17)
InChIKeyNZXRVXWGOUDWGE-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.83
Rot. Bonds4

About 1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid

1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid (PubChem CID 84761183) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid
PubChem CID84761183
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid
SMILESC=CCn1nc(-c2ccccn2)cc1C(=O)O
InChIInChI=1S/C12H11N3O2/c1-2-7-15-11(12(16)17)8-10(14-15)9-5-3-4-6-13-9/h2-6,8H,1,7H2,(H,16,17)
InChIKeyNZXRVXWGOUDWGE-UHFFFAOYSA-N
XLogP1.83
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid (CID 84761183) is 1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid is C=CCn1nc(-c2ccccn2)cc1C(=O)O.
What is the InChIKey of 1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid?
The InChIKey is NZXRVXWGOUDWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-7-15-11(12(16)17)8-10(14-15)9-5-3-4-6-13-9/h2-6,8H,1,7H2,(H,16,17).
What are the key properties of 1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid?
1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-pyridin-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 84761183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).